version 1.13 | version 1.14 |
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#endif //OPENATOM_VERSION | #endif //OPENATOM_VERSION |
~PmeKSpace(); | ~PmeKSpace(); |
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double compute_energy(float q_arr[], const Lattice &lattice, double ewald, double virial[]); | double compute_energy(float q_arr[], const Lattice &lattice, double ewald, double virial[], int useCkLoop); |
double compute_energy_orthogonal_helper(float q_arr[], const Lattice &lattice, double ewald, double virial[]); | double compute_energy_orthogonal_helper(float q_arr[], const Lattice &lattice, double ewald, double virial[]); |
void compute_energy_orthogonal_subset(float q_arr[], double *recips, double partialVirial[], double *partialEnergy, int k1from, int k1to); | void compute_energy_orthogonal_subset(float q_arr[], double *recips, double partialVirial[], double *partialEnergy, int k1from, int k1to); |
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